============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 12 1.000 -1.836 15.789 1.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA4 GLY 1 H 0.06 0.75 -0.37 -0.55 8.43 8.32 1o8yA4 GLY 1 HA2 0.02 0.13 0.15 -0.51 4.01 3.79 1o8yA4 GLY 1 HA3 0.01 0.01 0.07 -0.51 4.01 3.60 1o8yA4 ARG 2 H 0.05 0.04 0.13 -0.55 8.46 8.13 1o8yA4 ARG 2 HA -0.02 0.21 0.95 -0.75 4.34 4.73 1o8yA4 ARG 2 HB2 0.14 -0.11 0.09 -0.04 1.90 1.98 1o8yA4 ARG 2 HB3 0.05 0.06 0.01 -0.04 1.80 1.88 1o8yA4 ARG 2 HG2 0.03 0.11 -0.11 -0.04 1.67 1.65 1o8yA4 ARG 2 HG3 0.05 0.04 -0.35 -0.04 1.67 1.37 1o8yA4 ARG 2 HD2 0.09 -0.06 -0.03 -0.04 3.22 3.17 1o8yA4 ARG 2 HD3 0.05 0.01 -0.02 -0.04 3.22 3.21 1o8yA4 CYS 3 H -0.08 0.22 0.17 -0.55 8.50 8.26 1o8yA4 CYS 3 HA -0.40 0.26 1.02 -0.75 4.58 4.71 1o8yA4 CYS 3 HB2 -0.09 0.01 -0.00 -0.04 2.97 2.84 1o8yA4 CYS 3 HB3 -0.14 0.05 -0.08 -0.04 2.97 2.76 1o8yA4 THR 4 H -0.25 0.29 0.17 -0.55 8.28 7.94 1o8yA4 THR 4 HA -0.05 0.10 0.57 -0.75 4.39 4.26 1o8yA4 THR 4 HB -0.02 0.04 0.14 -0.04 4.32 4.44 1o8yA4 THR 4 HG23 -0.13 -0.02 0.11 -0.04 1.22 1.14 1o8yA4 LYS 5 H -0.02 0.15 0.09 -0.55 8.42 8.09 1o8yA4 LYS 5 HA -0.03 0.22 0.55 -0.75 4.32 4.31 1o8yA4 LYS 5 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.94 1o8yA4 LYS 5 HB3 -0.01 0.03 0.08 -0.04 1.79 1.84 1o8yA4 LYS 5 HG2 -0.02 0.07 -0.11 -0.04 1.46 1.36 1o8yA4 LYS 5 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1o8yA4 LYS 5 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1o8yA4 LYS 5 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1o8yA4 LYS 5 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 1o8yA4 LYS 5 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1o8yA4 SER 6 HA 0.00 -0.06 0.17 -0.75 4.49 3.85 1o8yA4 SER 6 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1o8yA4 SER 6 HB3 0.00 0.02 0.64 -0.04 3.93 4.54 1o8yA4 ILE 7 H 0.00 0.10 0.03 -0.55 8.25 7.83 1o8yA4 ILE 7 HA 0.00 0.20 0.91 -0.75 4.18 4.54 1o8yA4 ILE 7 HB 0.01 0.07 0.04 -0.04 1.89 1.96 1o8yA4 ILE 7 HG12 0.01 -0.11 -0.01 -0.04 1.49 1.34 1o8yA4 ILE 7 HG13 0.01 0.06 -0.11 -0.04 1.21 1.13 1o8yA4 ILE 7 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1o8yA4 ILE 7 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1o8yA4 PRO 8 HA -0.01 0.05 0.40 -0.51 4.44 4.37 1o8yA4 PRO 8 HB2 -0.01 0.12 -0.01 -0.04 2.28 2.33 1o8yA4 PRO 8 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1o8yA4 PRO 8 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1o8yA4 PRO 8 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1o8yA4 PRO 8 HD2 0.00 0.08 0.21 -0.04 3.68 3.92 1o8yA4 PRO 8 HD3 -0.00 0.19 0.22 -0.04 3.65 4.01 1o8yA4 PRO 9 HA -0.04 0.02 0.36 -0.51 4.44 4.28 1o8yA4 PRO 9 HB2 -0.07 0.00 -0.05 -0.04 2.28 2.11 1o8yA4 PRO 9 HB3 -0.05 0.05 -0.09 -0.04 2.02 1.89 1o8yA4 PRO 9 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 1o8yA4 PRO 9 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 1o8yA4 PRO 9 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1o8yA4 PRO 9 HD3 -0.02 0.16 0.21 -0.04 3.65 3.97 1o8yA4 ILE 10 H -0.11 0.07 0.22 -0.55 8.25 7.88 1o8yA4 ILE 10 HA -0.08 0.19 0.92 -0.75 4.18 4.45 1o8yA4 ILE 10 HB -0.02 -0.07 0.12 -0.04 1.89 1.88 1o8yA4 ILE 10 HG12 0.01 0.06 -0.14 -0.04 1.49 1.38 1o8yA4 ILE 10 HG13 -0.00 0.05 -0.20 -0.04 1.21 1.02 1o8yA4 ILE 10 HG23 0.09 0.04 -0.03 -0.04 0.93 0.99 1o8yA4 ILE 10 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1o8yA4 CYS 11 H -0.14 0.16 0.17 -0.55 8.50 8.14 1o8yA4 CYS 11 HA -0.47 0.19 0.93 -0.75 4.58 4.48 1o8yA4 CYS 11 HB2 -0.09 -0.02 0.08 -0.04 2.97 2.90 1o8yA4 CYS 11 HB3 -0.10 0.04 -0.04 -0.04 2.97 2.83 1o8yA4 PHE 12 H -0.20 0.56 0.35 -0.55 8.34 8.51 1o8yA4 PHE 12 HA 0.00 0.26 0.93 -0.75 4.62 5.05 1o8yA4 PHE 12 HB2 0.00 -0.08 0.16 -0.04 3.15 3.19 1o8yA4 PHE 12 HB3 0.00 -0.00 0.13 -0.04 3.06 3.14 1o8yA4 PHE 12 HD2 0.00 0.07 -0.11 -0.04 7.28 7.20 1o8yA4 PHE 12 HE2 0.00 -0.02 -0.11 -0.04 7.38 7.22 1o8yA4 PHE 12 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.20 1o8yA4 PRO 13 HA 0.06 0.11 0.36 -0.51 4.44 4.47 1o8yA4 PRO 13 HB2 0.04 0.05 -0.01 -0.04 2.28 2.31 1o8yA4 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1o8yA4 PRO 13 HG2 0.03 0.05 0.07 -0.04 2.03 2.13 1o8yA4 PRO 13 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1o8yA4 PRO 13 HD2 0.14 0.10 0.22 -0.04 3.68 4.10 1o8yA4 PRO 13 HD3 0.17 0.23 0.23 -0.04 3.65 4.24 1o8yA4 ASP 14 H 0.14 0.01 -0.70 -0.55 8.40 7.31 1o8yA4 ASP 14 HA 0.04 0.13 0.32 -0.75 4.63 4.37 1o8yA4 ASP 14 HB2 0.06 0.04 0.02 -0.04 2.71 2.79 1o8yA4 ASP 14 HB3 0.06 -0.00 -0.01 -0.04 2.70 2.71